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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/28/9002895.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9002895
loop_
_publ_author_name
'Rath, S.'
'Kunz, M.'
'Miletich, R.'
_publ_section_title
;
 Pressure-induced phase transition in malayaite, CaSnOSiO4
 Sample: at P = 5.769 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              293
_journal_page_last               300
_journal_volume                  88
_journal_year                    2003
_chemical_formula_sum            'Ca O5 Si Sn'
_chemical_name_mineral           Malayaite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)'
_symmetry_space_group_name_H-M   'A -1'
_cell_angle_alpha                89.861
_cell_angle_beta                 112.840
_cell_angle_gamma                90.171
_cell_length_a                   7.0252
_cell_length_b                   8.8281
_cell_length_c                   6.5318
_cell_formula_units_Z            4
_cell_volume                     373.332
_database_code_amcsd             0002984
_diffrn_ambient_pressure         5.769e+06
_exptl_crystal_density_diffrn    4.748
_cod_original_formula_sum        'Ca Sn Si O5'
_cod_database_code               9002895
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
-x,-y,-z
-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.24620 0.66200 0.50200 0.02830
Sn 0.50000 0.50000 0.00000 0.01140
Sn2 0.00000 0.50000 0.00000 0.01160
Si 0.74940 0.68200 0.49900 0.01210
O1 0.75300 0.58900 0.00200 0.01000
O2 0.91900 0.56800 0.67100 0.01000
O22 -0.41900 0.56700 -0.67300 0.01000
O3 0.37000 0.71200 0.88600 0.01000
O32 0.13100 0.71300 -0.88300 0.01000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002984
